[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate

C26H25ClN2O10 — CID 10698122

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(-c3ccc(Cl)cc3)ccc(C#N)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H25ClN2O10/c1-13(30)35-12-21-22(36-14(2)31)23(37-15(3)32)24(38-16(4)33)26(39-21)29-20(10-7-18(11-28)25(29)34)17-5-8-19(27)9-6-17/h5-10,21-24,26H,12H2,1-4H3/t21-,22-,23+,24-,26-/m1/s1
InChIKeyFWKZIZPQAPFKMG-HROMDODWSA-N
MW560.94 g/mol
LogP2.30
Rot. Bonds7

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate (PubChem CID 10698122) has the molecular formula C26H25ClN2O10 and a molecular weight of 560.94 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate
PubChem CID10698122
Molecular FormulaC26H25ClN2O10
Molecular Weight560.94 g/mol
Exact Mass560.12
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(-c3ccc(Cl)cc3)ccc(C#N)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H25ClN2O10/c1-13(30)35-12-21-22(36-14(2)31)23(37-15(3)32)24(38-16(4)33)26(39-21)29-20(10-7-18(11-28)25(29)34)17-5-8-19(27)9-6-17/h5-10,21-24,26H,12H2,1-4H3/t21-,22-,23+,24-,26-/m1/s1
InChIKeyFWKZIZPQAPFKMG-HROMDODWSA-N
XLogP2.30
TPSA160.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.94
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate
CID 11014678
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate
CID 3005847
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4,6-bis(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxolan-2-yl]methyl benzoate
CID 73349479
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 10646980
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate
CID 10772059
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate
CID 96582610
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(1,5-dioxo-2-benzazepin-2-yl)oxan-2-yl]methyl acetate
CID 25193345
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate
CID 87408313
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-chlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124837344
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-chlorophenoxy)carbonylamino]oxan-2-yl]methyl acetate
CID 102140740
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-chlorobenzoyl)indol-1-yl]oxan-2-yl]methyl acetate
CID 67198660
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-sulfanylidene-3H-benzimidazol-1-yl)oxan-2-yl]methyl acetate
CID 86633130

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate (CID 10698122) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccc(Cl)cc3)ccc(C#N)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate?
The InChIKey is FWKZIZPQAPFKMG-HROMDODWSA-N. The full InChI is InChI=1S/C26H25ClN2O10/c1-13(30)35-12-21-22(36-14(2)31)23(37-15(3)32)24(38-16(4)33)26(39-21)29-20(10-7-18(11-28)25(29)34)17-5-8-19(27)9-6-17/h5-10,21-24,26H,12H2,1-4H3/t21-,22-,23+,24-,26-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate has a molecular weight of 560.94 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10698122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).